Table 2. Structural Data Statistics.
crystal | apo | halofuginone AMPPNP | TCMDC-124506 | glyburide |
---|---|---|---|---|
PDB code | 4NCX | 4Q15 | 4WI1 | 5IFU |
Data collection | ||||
resolution range (Å) | 50.00–1.85 | 50.00–2.35 | 50.00–1.65 | 50.00–2.45 |
(1.90–1.85) | (2.41–2.35) | (1.69–1.65) | (2.51–2.45) | |
space group | C2 | P212121 | C2 | P43212 |
unit cell dimensions | 147.96, 91.38, 110.84 | 76.58, 78.09, 167.82 | 148.18, 91.34, 110.91 | 138.31, 138.31, 156.66 |
90.00, 129.48, 90.00 | 90.00, 90.00, 90.00 | 90.00, 129.53, 90.00 | 90.00, 90.00, 90.00 | |
no. of unique reflections | 96638 | 42603 | 133468 | 56139 |
Rmerge (%)a | 4.9 (49.1) | 6.4 (54.7) | 4.9 (53.9) | 6.6 (53.3) |
redudancy | 4.5 (4.6) | 5.1 (5.3) | 4.2 (4.3) | 7.3 (7.5) |
completeness (%) | 99.2 (99.2) | 99.6 (99.9) | 97.2 (96.2) | 99.5 (100.0) |
l/σI | 19.36 (3.11) | 19.82 (3.24) | 16.31 (3.07) | 18.69 (4.15) |
Refinement | ||||
resolution range | 50.00–1.85 | 50.00–2.35 | 50.00–1.65 | 50.00–2.45 |
(1.90–1.85) | (2.41–2.35) | (1.69–1.65) | (2.51–2.45) | |
no. of protein atoms | 7084 | 7190 | 7203 | 6942 |
no. of water molecules | 603 | 273 | 765 | 243 |
Rcryst (%) | 16.9 | 19.5 | 16.2 | 18.5 |
Rfree (%) | 20.6 | 20.9 | 18.8 | 21.3 |
Root-mean-square deviations from ideal stereochemistry | ||||
bond lengths (Å) | 0.013 | 0.003 | 0.007 | 0.003 |
bond angles (deg) | 1.511 | 0.757 | 1.047 | 0.668 |
mean B factor (all atoms) (Å2) | 33.04 | 44.51 | 33.27 | 61.33 |
Ramachandran plot | ||||
favored region (%) | 97.08 | 96.90 | 97.79 | 96.74 |
allowed regions (%) | 2.56 | 2.99 | 2.08 | 2.56 |
outlier regions (%) | 0.37 | 0.11 | 0.12 | 0.70 |